REMARK Name = BDB042362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.708 0.293 -2.053 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.798 1.192 -2.626 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.570 0.894 -2.672 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.060 -0.304 -2.133 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.155 -1.185 -1.527 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.211 -0.887 -1.485 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.191 0.566 -2.075 0.00 0.00 +0.139 C BRANCH 7 9 ATOM 8 C LIG 1 -4.255 0.160 0.126 0.00 0.00 +0.243 C ATOM 9 N LIG 1 -3.685 1.020 -0.796 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -3.851 2.007 -0.654 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.336 -1.051 -0.044 0.00 0.00 -0.273 OA BRANCH 8 14 ATOM 12 N LIG 1 -6.850 0.128 2.619 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -5.395 -0.046 2.430 0.00 0.00 +0.125 C ATOM 14 C LIG 1 -4.697 0.885 1.411 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -5.465 2.053 1.085 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 -6.129 2.557 2.245 0.00 0.00 +0.176 C ATOM 17 C LIG 1 -7.176 1.563 2.788 0.00 0.00 +0.112 C BRANCH 12 18 ATOM 18 C LIG 1 -7.667 -0.454 1.530 0.00 0.00 +0.104 C BRANCH 18 20 ATOM 19 N LIG 1 -8.471 -2.554 0.271 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -7.487 -1.977 1.242 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -7.569 -2.805 2.564 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -7.269 -4.245 2.380 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -6.302 -4.319 2.061 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -8.153 -4.801 1.339 0.00 0.00 +0.065 C ATOM 25 C LIG 1 -7.754 -6.248 1.063 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -8.119 -3.971 0.027 0.00 0.00 +0.103 C BRANCH 19 27 ATOM 27 C LIG 1 -8.587 -1.812 -1.000 0.00 0.00 +0.181 C BRANCH 27 37 ATOM 28 C LIG 1 -13.661 1.370 -1.197 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -14.840 0.446 -1.084 0.00 0.00 +0.253 A ATOM 30 O LIG 1 -15.995 0.814 -1.252 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -14.556 -0.869 -0.790 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -15.356 -1.482 -0.709 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -13.283 -1.348 -0.696 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -12.925 -2.782 -0.462 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -11.377 -2.688 -0.522 0.00 0.00 +0.126 C ATOM 36 N LIG 1 -11.037 -1.270 -0.789 0.00 0.00 -0.268 N ATOM 37 C LIG 1 -9.745 -0.784 -0.977 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -9.494 0.405 -1.210 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 -13.470 -3.694 -1.567 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.396 -3.271 0.914 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -12.216 -0.556 -0.857 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -12.414 0.851 -1.103 0.00 0.00 +0.034 A BRANCH 28 43 ATOM 43 C LIG 1 -13.941 2.828 -1.465 0.00 0.00 +0.076 C BRANCH 43 45 ATOM 44 C LIG 1 -15.793 4.094 -0.156 0.00 0.00 -0.041 A ATOM 45 C LIG 1 -14.470 3.598 -0.265 0.00 0.00 -0.039 A ATOM 46 C LIG 1 -13.563 3.831 0.795 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -13.938 4.544 1.932 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -15.228 5.043 2.034 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -16.138 4.827 1.000 0.00 0.00 +0.004 A BRANCH 44 51 ATOM 50 C LIG 1 -16.958 5.188 -2.093 0.00 0.00 +0.012 C ATOM 51 C LIG 1 -16.843 3.913 -1.250 0.00 0.00 +0.013 C ATOM 52 C LIG 1 -18.224 3.503 -0.710 0.00 0.00 +0.012 C ENDBRANCH 44 51 ENDBRANCH 43 45 ENDBRANCH 28 43 ENDBRANCH 27 37 ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 14 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 53 ATOM 53 C LIG 1 2.509 -0.688 -2.288 0.00 0.00 +0.139 C BRANCH 53 54 ATOM 54 N LIG 1 3.419 0.259 -1.689 0.00 0.00 -0.309 N ATOM 55 H LIG 1 3.178 0.659 -0.786 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 4.770 0.197 -1.974 0.00 0.00 +0.243 C ATOM 57 O LIG 1 5.229 -0.517 -2.862 0.00 0.00 -0.273 OA BRANCH 56 58 ATOM 58 C LIG 1 5.622 1.156 -1.124 0.00 0.00 +0.217 C ATOM 59 O LIG 1 5.072 1.302 0.197 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 6.025 1.027 1.233 0.00 0.00 +0.176 C ATOM 61 C LIG 1 6.747 -0.300 0.976 0.00 0.00 +0.112 C ATOM 62 N LIG 1 7.600 -0.257 -0.233 0.00 0.00 -0.296 NA ATOM 63 C LIG 1 7.126 0.788 -1.174 0.00 0.00 +0.125 C BRANCH 62 64 ATOM 64 C LIG 1 7.670 -1.589 -0.881 0.00 0.00 +0.104 C BRANCH 64 65 ATOM 65 C LIG 1 8.412 -2.700 -0.059 0.00 0.00 +0.085 C ATOM 66 N LIG 1 9.901 -2.707 -0.134 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 10.376 -3.175 -1.452 0.00 0.00 +0.103 C ATOM 68 C LIG 1 9.775 -4.530 -1.904 0.00 0.00 +0.065 C ATOM 69 C LIG 1 10.399 -5.706 -1.144 0.00 0.00 +0.025 C ATOM 70 N LIG 1 8.302 -4.561 -1.810 0.00 0.00 -0.311 NA ATOM 71 H LIG 1 7.924 -3.916 -2.504 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 7.871 -4.104 -0.477 0.00 0.00 +0.101 C BRANCH 66 73 ATOM 73 C LIG 1 10.557 -1.424 0.205 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 10.358 -0.956 1.648 0.00 0.00 +0.234 C ATOM 75 N LIG 1 10.827 0.307 1.998 0.00 0.00 -0.268 N ATOM 76 C LIG 1 11.575 1.262 1.343 0.00 0.00 +0.057 A ATOM 77 C LIG 1 11.723 2.354 2.106 0.00 0.00 +0.048 A ATOM 78 N LIG 1 12.413 3.453 1.681 0.00 0.00 -0.324 N ATOM 79 H LIG 1 12.507 4.274 2.267 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 13.010 3.527 0.443 0.00 0.00 +0.253 A ATOM 81 C LIG 1 12.900 2.299 -0.416 0.00 0.00 +0.023 A ATOM 82 O LIG 1 13.606 4.537 0.080 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 11.047 2.248 3.441 0.00 0.00 +0.023 C ATOM 84 C LIG 1 9.877 3.234 3.555 0.00 0.00 +0.019 C ATOM 85 C LIG 1 12.018 2.430 4.609 0.00 0.00 +0.019 C ATOM 86 C LIG 1 12.201 1.238 0.048 0.00 0.00 +0.034 A ATOM 87 C LIG 1 10.535 0.792 3.364 0.00 0.00 +0.126 C ATOM 88 O LIG 1 9.804 -1.659 2.504 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 13.574 2.341 -1.764 0.00 0.00 +0.076 C BRANCH 89 90 ATOM 90 C LIG 1 14.513 1.180 -2.048 0.00 0.00 -0.039 A ATOM 91 C LIG 1 15.800 1.064 -1.463 0.00 0.00 -0.041 A ATOM 92 C LIG 1 16.586 -0.061 -1.790 0.00 0.00 +0.004 A ATOM 93 C LIG 1 16.130 -1.038 -2.674 0.00 0.00 +0.000 A ATOM 94 C LIG 1 14.870 -0.919 -3.248 0.00 0.00 +0.000 A ATOM 95 C LIG 1 14.071 0.178 -2.937 0.00 0.00 +0.004 A BRANCH 91 96 ATOM 96 C LIG 1 16.349 2.092 -0.480 0.00 0.00 +0.013 C ATOM 97 C LIG 1 16.343 1.537 0.947 0.00 0.00 +0.012 C ATOM 98 C LIG 1 17.750 2.596 -0.860 0.00 0.00 +0.012 C ENDBRANCH 91 96 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 66 73 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 56 58 ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 20